For submission of structures, certain targets must be met for data and refinement quality.
The following yield B level alerts, which would need to be addressed if submitted:
RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35
The value of _refine_ls_wR_factor_ref should normally be considerably less than 0.20. Higher values should be accompanied by a suitable explanation in the _publ_section_exptl_refinement section. However, authors should first ensure that there are not overlooked problems associated with the data or the model.
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.943
Ideally (and a requirement for publication in Acta Crystallographica), this fraction should be close to 1.0 for theta-full greater or equal to sin(theta/lambda) = 0.6 (i.e. 25.24 degrees for MoKa and 67.7 degrees for CuKa radiation).
PLAT084_ALERT_3_B High wR2 Value (i.e. > 0.25) ................... 0.40 PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0167 Ang.
The following yield C level alerts:
RFACG01_ALERT_3_C The value of the R factor is > 0.10
IF _refine_ls_R_factor_gt > 0.20 issue ALERT A
"Alert A The value of the R factor is > 0.20"
> 0.15 issue ALERT B
"Alert B The value of the R factor is > 0.15"
> 0.10 issue ALERT C
"Alert C The value of the R factor is > 0.10"
The value of _refine_ls_R_factor_gt is equivalent to the conventional R-factor and when calculated using a threshold of 2sigma(I) in _reflns_threshold_expression, values less than 0.07 are normally expected. Higher values should be accompanied by a suitable explanation in the _publ_section_exptl_refinement section. However, authors should first ensure that there are not overlooked problems associated with the data or the model
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ..
The value of Rint (i.e. _diffrn_reflns_av_R_equivalents) should normally be considerably less than 0.12 and in the order of magnitude of the reported. R-values. Rint may be relatively meaningless when based on a very limited
number of averaged data.. PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .49 %
PLAT082_ALERT_2_C High R1 Value .................................. 0.11